GENERAL INFO

Title: 000209094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1428.76133786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1362 0.8141 -1.5803 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1183 -110.5585 -103.7077 9.6543 11.6405 1.0092

JOB |

Energies

Energy Value Units
SCF Done: -1428.76125896 Eh
Zero-point correction 0.255548 Eh
Thermal correction to Energy 0.275336 Eh
Thermal correction to Enthalpy 0.276280 Eh
Thermal correction to Gibbs Free Energy 0.201134 Eh
Sum of electronic and zero-point Energies -1428.505711 Eh
Sum of electronic and thermal Energies -1428.485923 Eh
Sum of electronic and thermal Enthalpies -1428.484979 Eh
Sum of electronic and thermal Free Energies -1428.560125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3881 1.0850 1.1605 2.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5474 -97.8108 -110.8794 -12.9484 7.0032 0.0192

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